[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate

C19H26N2O7S2 — CID 41144436

IUPAC[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
SMILESCCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)OCC(=O)N[C@@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C19H26N2O7S2/c1-3-21(4-2)30(26,27)17-8-5-15(6-9-17)7-10-19(23)28-13-18(22)20-16-11-12-29(24,25)14-16/h5-10,16H,3-4,11-14H2,1-2H3,(H,20,22)/b10-7+/t16-/m1/s1
InChIKeyJZRRCPXDFRGEFJ-OJXHRBAXSA-N
MW458.56 g/mol
LogP0.58
Rot. Bonds9

About [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate

[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate (PubChem CID 41144436) has the molecular formula C19H26N2O7S2 and a molecular weight of 458.56 g/mol. Its IUPAC name is [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
PubChem CID41144436
Molecular FormulaC19H26N2O7S2
Molecular Weight458.56 g/mol
Exact Mass458.12
IUPAC Name[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
SMILESCCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)OCC(=O)N[C@@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C19H26N2O7S2/c1-3-21(4-2)30(26,27)17-8-5-15(6-9-17)7-10-19(23)28-13-18(22)20-16-11-12-29(24,25)14-16/h5-10,16H,3-4,11-14H2,1-2H3,(H,20,22)/b10-7+/t16-/m1/s1
InChIKeyJZRRCPXDFRGEFJ-OJXHRBAXSA-N
XLogP0.58
TPSA126.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 55323536
methyl 4-[3-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethoxy]-3-oxoprop-1-enyl]benzoate
CID 3881341
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 4598622
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 42902667
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
CID 6116132
(2-anilino-2-oxoethyl) (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
CID 2579080
2-[(4-chlorophenyl)sulfonyl-ethylamino]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 18274802
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
CID 2578921
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 6213301
[2-(4-methylanilino)-2-oxoethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
CID 2579057
(2-benzamido-2-oxoethyl) (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
CID 55315296
cyclohexyl 3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
CID 75981739

Frequently Asked Questions

What is the IUPAC name of [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate?
The IUPAC name of [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate (CID 41144436) is [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate.
What is the SMILES notation for [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate?
The canonical SMILES for [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate is CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)OCC(=O)N[C@@H]2CCS(=O)(=O)C2)cc1.
What is the InChIKey of [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate?
The InChIKey is JZRRCPXDFRGEFJ-OJXHRBAXSA-N. The full InChI is InChI=1S/C19H26N2O7S2/c1-3-21(4-2)30(26,27)17-8-5-15(6-9-17)7-10-19(23)28-13-18(22)20-16-11-12-29(24,25)14-16/h5-10,16H,3-4,11-14H2,1-2H3,(H,20,22)/b10-7+/t16-/m1/s1.
What are the key properties of [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate?
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate has a molecular weight of 458.56 g/mol, XLogP of 0.58, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate is sourced from PubChem (CID 41144436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).